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Bromosporine

E3L058144
Internal ID: BDB058144
Activity data available Local docking-ready structure
Dock with O15164 Dock with Q12830 Dock with Q92793 Dock with Q92831
Structure
/e3_file/ligand_db/generated/BDB058144/BDB058144.sdf
Basic Properties
Compound ID
E3L058144
Internal ID
BDB058144
Molecular formula
C17H20N6O4S
Molecular weight
404.452000
Exact mass
404.126674
XLogP
2.3480
TPSA
127.5800
HBA / HBD
7 / 2
Rotatable bonds
5
Heavy atoms / rings
28 / 3
Activity summary
Kd unknown 1524.00000000 nM
6 activity record(s) imported
InChIKey
UYBRROMMFMPJAN-UHFFFAOYSA-N
SMILES
CCOC(=O)Nc1cc(-c2ccc(C)c(NS(C)(=O)=O)c2)nn2c(C)nnc12
Aliases
BDBM50504160 (preferred) Bromosporine (source_name) BDBM50504160 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
O15164 TRIM24;RNF82;TIF1;TIF1A
Transcription intermediary factor 1-alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50504160 medium
; target=Transcription intermediary factor 1-alpha
Q12830 BPTF;FAC1;FALZ
Nucleosome-remodeling factor subunit BPTF		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50504160 medium
; target=Nucleosome-remodeling factor subunit BPTF
Q92793 CREBBP;CBP
CREB-binding protein		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50504160 medium
; target=CREB-binding protein
Q92831 KAT2B;PCAF
Histone acetyltransferase KAT2B		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50504160 medium
; target=Histone acetyltransferase KAT2B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50504160 Open - 10.7270/Q24J0JPZ; 10.1016/j.ejmech.2023.115139; 10.1016/j.bmc.2021.116266 PMID: 27757418; 36736153; 34126285
PubChem CID72943187 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOC(=O)Nc1cc(-c2ccc(C)c(NS(C)(=O)=O)c2)nn2c(C)nnc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB058144/BDB058144.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB058144/BDB058144.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB058144/BDB058144.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB058144/BDB058144.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB058144/BDB058144.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM50504160 IC50 2440 nM Low DOI: 10.7270/Q24J0JPZ
PMID: 27757418 		1
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM50504160 Kd 1524 nM Low DOI: 10.1016/j.ejmech.2023.115139
PMID: 36736153 		1
Histone acetyltransferase KAT2B
Q92831
E3 ligase component 		BindingDB:BDBM50504160 IC50 2100 nM Low DOI: 10.1016/j.bmc.2021.116266
PMID: 34126285 		1
Histone acetyltransferase KAT2B
Q92831
E3 ligase component 		BindingDB:BDBM50504160 Kd 4762 nM Low DOI: 10.7270/Q24J0JPZ
PMID: 27757418 		1
Nucleosome-remodeling factor subunit BPTF
Q12830
E3 ligase component 		BindingDB:BDBM50504160 Kd 1887 nM Low DOI: 10.7270/Q24J0JPZ
PMID: 27757418 		1
Transcription intermediary factor 1-alpha
O15164
E3 ligase component 		BindingDB:BDBM50504160 Kd 8475 nM Low DOI: 10.7270/Q24J0JPZ
PMID: 27757418 		1